S-[(Z)-1-amino-1-cyclopropylprop-1-en-2-yl]thiohydroxylamine;N-[(2-chloro-6-methylphenyl)methyl]formamide

C15H22ClN3OS — CID 143764389

IUPACS-[(Z)-1-amino-1-cyclopropylprop-1-en-2-yl]thiohydroxylamine;N-[(2-chloro-6-methylphenyl)methyl]formamide
SMILESC/C(SN)=C(/N)C1CC1.Cc1cccc(Cl)c1CNC=O
InChIInChI=1S/C9H10ClNO.C6H12N2S/c1-7-3-2-4-9(10)8(7)5-11-6-12;1-4(9-8)6(7)5-2-3-5/h2-4,6H,5H2,1H3,(H,11,12);5H,2-3,7-8H2,1H3/b;6-4-
InChIKeyDCUCVIGETKRHAE-QQLTZMNSSA-N
MW327.88 g/mol
LogP3.09
Rot. Bonds5

About S-[(Z)-1-amino-1-cyclopropylprop-1-en-2-yl]thiohydroxylamine;N-[(2-chloro-6-methylphenyl)methyl]formamide

S-[(Z)-1-amino-1-cyclopropylprop-1-en-2-yl]thiohydroxylamine;N-[(2-chloro-6-methylphenyl)methyl]formamide (PubChem CID 143764389) has the molecular formula C15H22ClN3OS and a molecular weight of 327.88 g/mol. Its IUPAC name is S-[(Z)-1-amino-1-cyclopropylprop-1-en-2-yl]thiohydroxylamine;N-[(2-chloro-6-methylphenyl)methyl]formamide.

Molecular Properties

Compound NameS-[(Z)-1-amino-1-cyclopropylprop-1-en-2-yl]thiohydroxylamine;N-[(2-chloro-6-methylphenyl)methyl]formamide
PubChem CID143764389
Molecular FormulaC15H22ClN3OS
Molecular Weight327.88 g/mol
Exact Mass327.12
IUPAC NameS-[(Z)-1-amino-1-cyclopropylprop-1-en-2-yl]thiohydroxylamine;N-[(2-chloro-6-methylphenyl)methyl]formamide
SMILESC/C(SN)=C(/N)C1CC1.Cc1cccc(Cl)c1CNC=O
InChIInChI=1S/C9H10ClNO.C6H12N2S/c1-7-3-2-4-9(10)8(7)5-11-6-12;1-4(9-8)6(7)5-2-3-5/h2-4,6H,5H2,1H3,(H,11,12);5H,2-3,7-8H2,1H3/b;6-4-
InChIKeyDCUCVIGETKRHAE-QQLTZMNSSA-N
XLogP3.09
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.88
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[(Z)-1-amino-1-cyclopropylprop-1-en-2-yl]thiohydroxylamine;N-[(2-chloro-6-methylphenyl)methyl]formamide?
The IUPAC name of S-[(Z)-1-amino-1-cyclopropylprop-1-en-2-yl]thiohydroxylamine;N-[(2-chloro-6-methylphenyl)methyl]formamide (CID 143764389) is S-[(Z)-1-amino-1-cyclopropylprop-1-en-2-yl]thiohydroxylamine;N-[(2-chloro-6-methylphenyl)methyl]formamide.
What is the SMILES notation for S-[(Z)-1-amino-1-cyclopropylprop-1-en-2-yl]thiohydroxylamine;N-[(2-chloro-6-methylphenyl)methyl]formamide?
The canonical SMILES for S-[(Z)-1-amino-1-cyclopropylprop-1-en-2-yl]thiohydroxylamine;N-[(2-chloro-6-methylphenyl)methyl]formamide is C/C(SN)=C(/N)C1CC1.Cc1cccc(Cl)c1CNC=O.
What is the InChIKey of S-[(Z)-1-amino-1-cyclopropylprop-1-en-2-yl]thiohydroxylamine;N-[(2-chloro-6-methylphenyl)methyl]formamide?
The InChIKey is DCUCVIGETKRHAE-QQLTZMNSSA-N. The full InChI is InChI=1S/C9H10ClNO.C6H12N2S/c1-7-3-2-4-9(10)8(7)5-11-6-12;1-4(9-8)6(7)5-2-3-5/h2-4,6H,5H2,1H3,(H,11,12);5H,2-3,7-8H2,1H3/b;6-4-.
What are the key properties of S-[(Z)-1-amino-1-cyclopropylprop-1-en-2-yl]thiohydroxylamine;N-[(2-chloro-6-methylphenyl)methyl]formamide?
S-[(Z)-1-amino-1-cyclopropylprop-1-en-2-yl]thiohydroxylamine;N-[(2-chloro-6-methylphenyl)methyl]formamide has a molecular weight of 327.88 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(Z)-1-amino-1-cyclopropylprop-1-en-2-yl]thiohydroxylamine;N-[(2-chloro-6-methylphenyl)methyl]formamide is sourced from PubChem (CID 143764389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).